ACCESSION: MSBNK-Eawag-EQ01138307
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11383

CH$NAME: Metobromuron
CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁BrN₂O₂
CH$EXACT_MASS: 258.0004
CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 3060-89-7
CH$LINK: CHEBI 81964
CH$LINK: KEGG C18793
CH$LINK: PUBCHEM CID:18290
CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17276

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.748 min

MS$FOCUSED_ION: BASE_PEAK 259.0077
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00kf-9300000000-4e34248267c361c613ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.11
  58.0286 C2H4NO+ 1 58.0287 -2.65
  60.0445 C2H6NO+ 1 60.0444 1.87
  63.0229 C5H3+ 1 63.0229 -0.4
  64.0308 C5H4+ 1 64.0308 0.11
  65.0261 C4H3N+ 1 65.026 1.75
  65.0386 C5H5+ 1 65.0386 0.3
  78.0339 C5H4N+ 1 78.0338 1.04
  90.0339 C6H4N+ 1 90.0338 0.54
  91.0417 C6H5N+ 1 91.0417 0.31
  92.0496 C6H6N+ 1 92.0495 0.84
  92.9336 CH2Br+ 1 92.9334 2
  93.0569 C6H7N+ 1 93.0573 -3.97
  105.0447 C6H5N2+ 1 105.0447 -0.26
  116.9334 C3H2Br+ 1 116.9334 -0.26
  119.0604 C7H7N2+ 1 119.0604 0.6
  129.0446 C8H5N2+ 1 129.0447 -0.77
  142.9491 C5H4Br+ 1 142.9491 0.33
  147.0556 C8H7N2O+ 1 147.0553 1.93
  169.9594 C6H5BrN+ 1 169.96 -3.46
  170.9677 C6H6BrN+ 1 170.9678 -0.39
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  52.0182 1378915.8 34
  58.0286 980868.5 24
  60.0445 505052.6 12
  63.0229 5440762 137
  64.0308 8751269 221
  65.0261 1469631.4 37
  65.0386 19454460 491
  78.0339 523038.3 13
  90.0339 1205418.9 30
  91.0417 39547820 999
  92.0496 10560524 266
  92.9336 692148.1 17
  93.0569 485450.7 12
  105.0447 798025.8 20
  116.9334 4790796 121
  119.0604 11855545 299
  129.0446 647340 16
  142.9491 13695361 345
  147.0556 1033642.6 26
  169.9594 2649260.8 66
  170.9677 4728786 119
//